Relacatib

CAT: 0931-T40463Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0931-T40463Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

362505-84-8

Target

Others, Cysteine Protease

Related Pathways

Others, Proteases/Proteasome

Bioactivity

Relacatib (SB-462795) is a novel, potent, and orally active inhibitor of human cathepsins K, L, and V, exhibiting high affinity with Ki values of 41 pM, 68 pM, and 53 pM, respectively. It effectively inhibits endogenous cathepsin K in situ in human osteoclasts and human osteoclast-mediated bone resorption with IC50 values of 45 nM and 70 nM, respectively. In vitro studies confirm its inhibitory effect on bone resorption in human tissue, and in vivo studies on cynomolgus monkeys validate its efficacy in reducing bone resorption.

Smiles

CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1

Molecular Formula

C27H32N4O6S

Molecular Weight

540.64

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Relacatib

a cathepsin K inhibitor; structure in first source

CAS Number	362505-84-8
PubChem CID	6918602
IUPAC Name	N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
Molecular Formula	C27H32N4O6S
Molecular Weight	540.6
XLogP	3.9
Topological Polar Surface Area	147
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Heavy Atom Count	38
Formal Charge	0
Complexity	967

SMILES

C[C@@H]1CC[C@@H](C(=O)CN1S(=O)(=O)C2=CC=CC=N2)NC(=O)[C@H](CC(C)C)NC(=O)C3=CC4=CC=CC=C4O3

InChI

InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1

InChIKey

BWYBBMQLUKXECQ-GIVPXCGWSA-N

Chemical Structure

2D Structure

CAS: 362505-84-8

CID: 6918602

Formula: C27H32N4O6S

MW: 540.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	540.6
XLogP3	3.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	540.20425593
Monoisotopic Mass	540.20425593
Topological Polar Surface Area	147 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	967
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5800705	Relacatib

Relacatib

Chemical Information

Alternative Products

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